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BDBM50023589 CHEMBL3355573

SMILES: [H][C@@]1(CC[C@@H](CC1)NCc1ncc2OCC(=O)Nc2n1)[C@@H](N)Cn1c2cc(F)ccc2ncc1=O

InChI Key: InChIKey=PIVJTBXDGKAQQI-HLRBPWBTNA-N

Data: 8 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50023589   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50023589
PNG
(CHEMBL3355573)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NCc1ncc2OCC(=O)Nc2n1)[C@@H](N)Cn1c2cc(F)ccc2ncc1=O |r,wU:20.23,wD:4.7,1.0,(25.26,-46.78,;23.93,-46.02,;22.6,-45.26,;22.59,-43.72,;23.93,-42.94,;25.26,-43.71,;25.27,-45.24,;23.92,-41.4,;25.26,-40.63,;26.59,-41.4,;26.58,-42.95,;27.92,-43.71,;29.25,-42.94,;30.58,-43.71,;31.92,-42.94,;31.92,-41.39,;33.25,-40.62,;30.58,-40.61,;29.24,-41.39,;27.91,-40.63,;23.94,-47.56,;25.28,-48.32,;22.61,-48.34,;22.62,-49.88,;21.29,-50.66,;19.95,-49.9,;18.62,-50.67,;17.29,-49.9,;18.62,-52.21,;19.96,-52.98,;21.29,-52.22,;22.63,-52.99,;23.98,-52.21,;23.97,-50.65,;25.3,-49.88,)|
Show InChI InChI=1/C23H26FN7O3/c24-14-3-6-17-18(7-14)31(22(33)10-27-17)11-16(25)13-1-4-15(5-2-13)26-9-20-28-8-19-23(29-20)30-21(32)12-34-19/h3,6-8,10,13,15-16,26H,1-2,4-5,9,11-12,25H2,(H,28,29,30,32)/t13-,15-,16-/s2
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n/an/a>3.33E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG by cell-based patch clamp method


Bioorg Med Chem 22: 5392-409 (2014)


Article DOI: 10.1016/j.bmc.2014.07.040
More data for this
Ligand-Target Pair
KCNQ (Kv7) potassium channel


(Homo sapiens (Human))
BDBM50023589
PNG
(CHEMBL3355573)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NCc1ncc2OCC(=O)Nc2n1)[C@@H](N)Cn1c2cc(F)ccc2ncc1=O |r,wU:20.23,wD:4.7,1.0,(25.26,-46.78,;23.93,-46.02,;22.6,-45.26,;22.59,-43.72,;23.93,-42.94,;25.26,-43.71,;25.27,-45.24,;23.92,-41.4,;25.26,-40.63,;26.59,-41.4,;26.58,-42.95,;27.92,-43.71,;29.25,-42.94,;30.58,-43.71,;31.92,-42.94,;31.92,-41.39,;33.25,-40.62,;30.58,-40.61,;29.24,-41.39,;27.91,-40.63,;23.94,-47.56,;25.28,-48.32,;22.61,-48.34,;22.62,-49.88,;21.29,-50.66,;19.95,-49.9,;18.62,-50.67,;17.29,-49.9,;18.62,-52.21,;19.96,-52.98,;21.29,-52.22,;22.63,-52.99,;23.98,-52.21,;23.97,-50.65,;25.3,-49.88,)|
Show InChI InChI=1/C23H26FN7O3/c24-14-3-6-17-18(7-14)31(22(33)10-27-17)11-16(25)13-1-4-15(5-2-13)26-9-20-28-8-19-23(29-20)30-21(32)12-34-19/h3,6-8,10,13,15-16,26H,1-2,4-5,9,11-12,25H2,(H,28,29,30,32)/t13-,15-,16-/s2
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n/an/a>3.33E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of potassium channel IKs (unknown origin)


Bioorg Med Chem 22: 5392-409 (2014)


Article DOI: 10.1016/j.bmc.2014.07.040
More data for this
Ligand-Target Pair
Voltage-gated potassium channel subunit Kv1.5


(Homo sapiens (Human))
BDBM50023589
PNG
(CHEMBL3355573)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NCc1ncc2OCC(=O)Nc2n1)[C@@H](N)Cn1c2cc(F)ccc2ncc1=O |r,wU:20.23,wD:4.7,1.0,(25.26,-46.78,;23.93,-46.02,;22.6,-45.26,;22.59,-43.72,;23.93,-42.94,;25.26,-43.71,;25.27,-45.24,;23.92,-41.4,;25.26,-40.63,;26.59,-41.4,;26.58,-42.95,;27.92,-43.71,;29.25,-42.94,;30.58,-43.71,;31.92,-42.94,;31.92,-41.39,;33.25,-40.62,;30.58,-40.61,;29.24,-41.39,;27.91,-40.63,;23.94,-47.56,;25.28,-48.32,;22.61,-48.34,;22.62,-49.88,;21.29,-50.66,;19.95,-49.9,;18.62,-50.67,;17.29,-49.9,;18.62,-52.21,;19.96,-52.98,;21.29,-52.22,;22.63,-52.99,;23.98,-52.21,;23.97,-50.65,;25.3,-49.88,)|
Show InChI InChI=1/C23H26FN7O3/c24-14-3-6-17-18(7-14)31(22(33)10-27-17)11-16(25)13-1-4-15(5-2-13)26-9-20-28-8-19-23(29-20)30-21(32)12-34-19/h3,6-8,10,13,15-16,26H,1-2,4-5,9,11-12,25H2,(H,28,29,30,32)/t13-,15-,16-/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of potassium channel Kv1.5 (unknown origin)


Bioorg Med Chem 22: 5392-409 (2014)


Article DOI: 10.1016/j.bmc.2014.07.040
More data for this
Ligand-Target Pair
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4


(Homo sapiens (Human))
BDBM50023589
PNG
(CHEMBL3355573)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NCc1ncc2OCC(=O)Nc2n1)[C@@H](N)Cn1c2cc(F)ccc2ncc1=O |r,wU:20.23,wD:4.7,1.0,(25.26,-46.78,;23.93,-46.02,;22.6,-45.26,;22.59,-43.72,;23.93,-42.94,;25.26,-43.71,;25.27,-45.24,;23.92,-41.4,;25.26,-40.63,;26.59,-41.4,;26.58,-42.95,;27.92,-43.71,;29.25,-42.94,;30.58,-43.71,;31.92,-42.94,;31.92,-41.39,;33.25,-40.62,;30.58,-40.61,;29.24,-41.39,;27.91,-40.63,;23.94,-47.56,;25.28,-48.32,;22.61,-48.34,;22.62,-49.88,;21.29,-50.66,;19.95,-49.9,;18.62,-50.67,;17.29,-49.9,;18.62,-52.21,;19.96,-52.98,;21.29,-52.22,;22.63,-52.99,;23.98,-52.21,;23.97,-50.65,;25.3,-49.88,)|
Show InChI InChI=1/C23H26FN7O3/c24-14-3-6-17-18(7-14)31(22(33)10-27-17)11-16(25)13-1-4-15(5-2-13)26-9-20-28-8-19-23(29-20)30-21(32)12-34-19/h3,6-8,10,13,15-16,26H,1-2,4-5,9,11-12,25H2,(H,28,29,30,32)/t13-,15-,16-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of potassium channel HCN4 (unknown origin)


Bioorg Med Chem 22: 5392-409 (2014)


Article DOI: 10.1016/j.bmc.2014.07.040
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50023589
PNG
(CHEMBL3355573)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NCc1ncc2OCC(=O)Nc2n1)[C@@H](N)Cn1c2cc(F)ccc2ncc1=O |r,wU:20.23,wD:4.7,1.0,(25.26,-46.78,;23.93,-46.02,;22.6,-45.26,;22.59,-43.72,;23.93,-42.94,;25.26,-43.71,;25.27,-45.24,;23.92,-41.4,;25.26,-40.63,;26.59,-41.4,;26.58,-42.95,;27.92,-43.71,;29.25,-42.94,;30.58,-43.71,;31.92,-42.94,;31.92,-41.39,;33.25,-40.62,;30.58,-40.61,;29.24,-41.39,;27.91,-40.63,;23.94,-47.56,;25.28,-48.32,;22.61,-48.34,;22.62,-49.88,;21.29,-50.66,;19.95,-49.9,;18.62,-50.67,;17.29,-49.9,;18.62,-52.21,;19.96,-52.98,;21.29,-52.22,;22.63,-52.99,;23.98,-52.21,;23.97,-50.65,;25.3,-49.88,)|
Show InChI InChI=1/C23H26FN7O3/c24-14-3-6-17-18(7-14)31(22(33)10-27-17)11-16(25)13-1-4-15(5-2-13)26-9-20-28-8-19-23(29-20)30-21(32)12-34-19/h3,6-8,10,13,15-16,26H,1-2,4-5,9,11-12,25H2,(H,28,29,30,32)/t13-,15-,16-/s2
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n/an/a>3.33E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of potassium channel Nav1.5 (unknown origin)


Bioorg Med Chem 22: 5392-409 (2014)


Article DOI: 10.1016/j.bmc.2014.07.040
More data for this
Ligand-Target Pair
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM50023589
PNG
(CHEMBL3355573)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NCc1ncc2OCC(=O)Nc2n1)[C@@H](N)Cn1c2cc(F)ccc2ncc1=O |r,wU:20.23,wD:4.7,1.0,(25.26,-46.78,;23.93,-46.02,;22.6,-45.26,;22.59,-43.72,;23.93,-42.94,;25.26,-43.71,;25.27,-45.24,;23.92,-41.4,;25.26,-40.63,;26.59,-41.4,;26.58,-42.95,;27.92,-43.71,;29.25,-42.94,;30.58,-43.71,;31.92,-42.94,;31.92,-41.39,;33.25,-40.62,;30.58,-40.61,;29.24,-41.39,;27.91,-40.63,;23.94,-47.56,;25.28,-48.32,;22.61,-48.34,;22.62,-49.88,;21.29,-50.66,;19.95,-49.9,;18.62,-50.67,;17.29,-49.9,;18.62,-52.21,;19.96,-52.98,;21.29,-52.22,;22.63,-52.99,;23.98,-52.21,;23.97,-50.65,;25.3,-49.88,)|
Show InChI InChI=1/C23H26FN7O3/c24-14-3-6-17-18(7-14)31(22(33)10-27-17)11-16(25)13-1-4-15(5-2-13)26-9-20-28-8-19-23(29-20)30-21(32)12-34-19/h3,6-8,10,13,15-16,26H,1-2,4-5,9,11-12,25H2,(H,28,29,30,32)/t13-,15-,16-/s2
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n/an/a>3.33E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of potassium channel Cav1.2 (unknown origin)


Bioorg Med Chem 22: 5392-409 (2014)


Article DOI: 10.1016/j.bmc.2014.07.040
More data for this
Ligand-Target Pair
Voltage-dependent T-type calcium channel subunit alpha-1H


(Homo sapiens (Human))
BDBM50023589
PNG
(CHEMBL3355573)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NCc1ncc2OCC(=O)Nc2n1)[C@@H](N)Cn1c2cc(F)ccc2ncc1=O |r,wU:20.23,wD:4.7,1.0,(25.26,-46.78,;23.93,-46.02,;22.6,-45.26,;22.59,-43.72,;23.93,-42.94,;25.26,-43.71,;25.27,-45.24,;23.92,-41.4,;25.26,-40.63,;26.59,-41.4,;26.58,-42.95,;27.92,-43.71,;29.25,-42.94,;30.58,-43.71,;31.92,-42.94,;31.92,-41.39,;33.25,-40.62,;30.58,-40.61,;29.24,-41.39,;27.91,-40.63,;23.94,-47.56,;25.28,-48.32,;22.61,-48.34,;22.62,-49.88,;21.29,-50.66,;19.95,-49.9,;18.62,-50.67,;17.29,-49.9,;18.62,-52.21,;19.96,-52.98,;21.29,-52.22,;22.63,-52.99,;23.98,-52.21,;23.97,-50.65,;25.3,-49.88,)|
Show InChI InChI=1/C23H26FN7O3/c24-14-3-6-17-18(7-14)31(22(33)10-27-17)11-16(25)13-1-4-15(5-2-13)26-9-20-28-8-19-23(29-20)30-21(32)12-34-19/h3,6-8,10,13,15-16,26H,1-2,4-5,9,11-12,25H2,(H,28,29,30,32)/t13-,15-,16-/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of potassium channel Cav3.2 (unknown origin)


Bioorg Med Chem 22: 5392-409 (2014)


Article DOI: 10.1016/j.bmc.2014.07.040
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (Human))
BDBM50023589
PNG
(CHEMBL3355573)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NCc1ncc2OCC(=O)Nc2n1)[C@@H](N)Cn1c2cc(F)ccc2ncc1=O |r,wU:20.23,wD:4.7,1.0,(25.26,-46.78,;23.93,-46.02,;22.6,-45.26,;22.59,-43.72,;23.93,-42.94,;25.26,-43.71,;25.27,-45.24,;23.92,-41.4,;25.26,-40.63,;26.59,-41.4,;26.58,-42.95,;27.92,-43.71,;29.25,-42.94,;30.58,-43.71,;31.92,-42.94,;31.92,-41.39,;33.25,-40.62,;30.58,-40.61,;29.24,-41.39,;27.91,-40.63,;23.94,-47.56,;25.28,-48.32,;22.61,-48.34,;22.62,-49.88,;21.29,-50.66,;19.95,-49.9,;18.62,-50.67,;17.29,-49.9,;18.62,-52.21,;19.96,-52.98,;21.29,-52.22,;22.63,-52.99,;23.98,-52.21,;23.97,-50.65,;25.3,-49.88,)|
Show InChI InChI=1/C23H26FN7O3/c24-14-3-6-17-18(7-14)31(22(33)10-27-17)11-16(25)13-1-4-15(5-2-13)26-9-20-28-8-19-23(29-20)30-21(32)12-34-19/h3,6-8,10,13,15-16,26H,1-2,4-5,9,11-12,25H2,(H,28,29,30,32)/t13-,15-,16-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of potassium channel Kv4.3 (unknown origin)


Bioorg Med Chem 22: 5392-409 (2014)


Article DOI: 10.1016/j.bmc.2014.07.040
More data for this
Ligand-Target Pair